# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_115a_0m
_database_code_depnum_ccdc_archive 'CCDC 1846974'
loop_
_audit_author_name
_audit_author_address
'Xinyu Hu'
;CCDC
China
;
_audit_update_record             
;
2018-06-04 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H23 Cd N5 O4, H2 O'
_chemical_formula_sum            'C35 H25 Cd N5 O5'
_chemical_formula_weight         708.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.3251(9)
_cell_length_b                   15.0860(8)
_cell_length_c                   23.0509(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5677.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.177
_cell_measurement_theta_min      2.972
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0826 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.7744. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.236
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5069
_reflns_number_total             6275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+6.9659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O1, O2, O2A, C1, O1A, Cd1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O4, C9, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O2A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(O3)=Sof(O4)=FVAR(2)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C16(H16), C35(H35), C21(H21), C22(H22), C14(H14), C18(H18),
 C26(H26), C19(H19), C11(H11), C31(H31), C15(H15), C28(H28), C30(H30), C27(H27),
  C34(H34), C10(H10), C33(H33), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74502(2) 0.43665(2) 0.39158(2) 0.01437(6) Uani 1 1 d . U . . .
O3 O 0.2950(8) 0.7923(11) 0.1548(13) 0.031(3) Uani 0.66(10) 1 d . U P A 1
O4 O 0.3956(15) 0.8823(13) 0.1235(10) 0.034(3) Uani 0.66(10) 1 d . U P A 1
O1 O 0.7829(12) 0.4678(10) 0.2713(12) 0.036(3) Uani 0.42(5) 1 d . U P B 1
O2 O 0.7067(14) 0.5440(19) 0.3316(8) 0.040(3) Uani 0.42(5) 1 d . U P B 1
N2 N 0.74250(10) 0.37083(12) 0.48844(8) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.87745(11) 0.36886(12) 0.37918(8) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.65762(11) 0.52053(12) 0.45990(8) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.85352(11) 0.53299(12) 0.42625(8) 0.0182(4) Uani 1 1 d . . . . .
N1 N 0.60292(12) 0.57333(13) 0.23218(8) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.69346(13) 0.40830(14) 0.52943(9) 0.0166(4) Uani 1 1 d . . . . .
C23 C 0.78385(14) 0.29845(15) 0.50259(10) 0.0216(5) Uani 1 1 d . . . . .
H23 H 0.8168 0.2723 0.4745 0.026 Uiso 1 1 calc R . . . .
C9 C 0.36942(14) 0.81338(15) 0.14770(10) 0.0200(4) Uani 1 1 d . U . . .
C20 C 0.68529(13) 0.37231(15) 0.58577(9) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.72545(14) 0.52721(17) 0.28567(11) 0.0254(5) Uani 1 1 d . U . . .
C7 C 0.41100(13) 0.66898(15) 0.19216(9) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.3564 0.6513 0.1922 0.022 Uiso 1 1 calc R . . . .
C24 C 0.94410(13) 0.41781(15) 0.39331(9) 0.0176(4) Uani 1 1 d . . . . .
C13 C 0.64702(13) 0.48684(14) 0.51365(9) 0.0169(4) Uani 1 1 d . . . . .
C16 C 0.54241(14) 0.59469(15) 0.53564(11) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.5039 0.6197 0.5605 0.029 Uiso 1 1 calc R . . . .
C25 C 0.93147(13) 0.50463(14) 0.41886(9) 0.0181(4) Uani 1 1 d . . . . .
C17 C 0.59089(13) 0.52209(15) 0.55397(10) 0.0208(5) Uani 1 1 d . . . . .
C4 C 0.47209(13) 0.61188(15) 0.21237(9) 0.0183(4) Uani 1 1 d . . . . .
C35 C 0.88897(14) 0.29103(16) 0.35361(10) 0.0220(5) Uani 1 1 d . . . . .
H35 H 0.8433 0.2572 0.3441 0.026 Uiso 1 1 calc R . . . .
C21 C 0.73126(15) 0.29639(17) 0.59905(10) 0.0241(5) Uani 1 1 d . . . . .
H21 H 0.7283 0.2714 0.6359 0.029 Uiso 1 1 calc R . . . .
C32 C 1.02471(14) 0.38902(16) 0.38206(10) 0.0235(5) Uani 1 1 d . . . . .
C22 C 0.78052(15) 0.25934(16) 0.55750(11) 0.0252(5) Uani 1 1 d . . . . .
H22 H 0.8112 0.2090 0.5657 0.030 Uiso 1 1 calc R . . . .
C8 C 0.43291(13) 0.75250(15) 0.17210(10) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.55496(13) 0.64069(15) 0.21087(9) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.61145(14) 0.58916(15) 0.44420(10) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.6183 0.6127 0.4072 0.027 Uiso 1 1 calc R . . . .
C2 C 0.69187(14) 0.57135(18) 0.23101(10) 0.0279(5) Uani 1 1 d . . . . .
H2A H 0.7128 0.6314 0.2283 0.033 Uiso 1 1 calc R . . . .
H2B H 0.7102 0.5389 0.1971 0.033 Uiso 1 1 calc R . . . .
C18 C 0.58331(15) 0.48319(16) 0.61053(10) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.5461 0.5068 0.6369 0.031 Uiso 1 1 calc R . . . .
C26 C 0.84220(14) 0.61357(15) 0.44790(10) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.7887 0.6338 0.4522 0.029 Uiso 1 1 calc R . . . .
C19 C 0.62928(15) 0.41296(16) 0.62596(10) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.6247 0.3903 0.6633 0.031 Uiso 1 1 calc R . . . .
C11 C 0.57724(13) 0.72520(16) 0.19206(10) 0.0219(5) Uani 1 1 d . . . . .
H11 H 0.6316 0.7437 0.1923 0.026 Uiso 1 1 calc R . . . .
C29 C 1.00001(14) 0.55703(15) 0.43335(10) 0.0221(5) Uani 1 1 d . . . . .
C31 C 1.09249(15) 0.44434(18) 0.39747(12) 0.0309(6) Uani 1 1 d . . . . .
H31 H 1.1455 0.4247 0.3902 0.037 Uiso 1 1 calc R . . . .
C15 C 0.55313(14) 0.62748(16) 0.48075(11) 0.0256(5) Uani 1 1 d . . . . .
H15 H 0.5217 0.6750 0.4679 0.031 Uiso 1 1 calc R . . . .
C28 C 0.98511(15) 0.64147(16) 0.45715(11) 0.0286(5) Uani 1 1 d . . . . .
H28 H 1.0286 0.6778 0.4678 0.034 Uiso 1 1 calc R . . . .
C30 C 1.08114(14) 0.52433(18) 0.42228(12) 0.0305(6) Uani 1 1 d . . . . .
H30 H 1.1263 0.5587 0.4323 0.037 Uiso 1 1 calc R . . . .
C27 C 0.90591(16) 0.66975(16) 0.46450(11) 0.0283(5) Uani 1 1 d . . . . .
H27 H 0.8949 0.7253 0.4802 0.034 Uiso 1 1 calc R . . . .
C34 C 0.96695(15) 0.25730(17) 0.34027(11) 0.0277(5) Uani 1 1 d . . . . .
H34 H 0.9727 0.2024 0.3224 0.033 Uiso 1 1 calc R . . . .
C10 C 0.51568(14) 0.77985(16) 0.17319(10) 0.0226(5) Uani 1 1 d . . . . .
H10 H 0.5288 0.8367 0.1607 0.027 Uiso 1 1 calc R . . . .
C33 C 1.03432(15) 0.30690(17) 0.35412(11) 0.0286(5) Uani 1 1 d . . . . .
H33 H 1.0865 0.2863 0.3451 0.034 Uiso 1 1 calc R . . . .
C5 C 0.47303(15) 0.52355(15) 0.23539(10) 0.0232(5) Uani 1 1 d . . . . .
H5 H 0.4278 0.4872 0.2416 0.028 Uiso 1 1 calc R . . . .
C6 C 0.55259(15) 0.50301(16) 0.24648(11) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.5706 0.4493 0.2616 0.032 Uiso 1 1 calc R . . . .
O5 O 0.22853(15) 0.30752(16) 0.27612(9) 0.0457(5) Uani 1 1 d . . . . .
H5A H 0.2160 0.2803 0.2450 0.069 Uiso 1 1 d G . . . .
H5B H 0.2459 0.3591 0.2678 0.069 Uiso 1 1 d G . . . .
O2A O 0.7018(9) 0.5678(12) 0.3339(5) 0.0310(19) Uani 0.58(5) 1 d . U P B 2
O1A O 0.7648(11) 0.4618(6) 0.2861(7) 0.0313(19) Uani 0.58(5) 1 d . U P B 2
O3A O 0.2958(16) 0.7906(19) 0.1421(18) 0.022(4) Uani 0.34(10) 1 d . U P A 2
O4A O 0.384(2) 0.8905(19) 0.1285(15) 0.021(4) Uani 0.34(10) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.512(19) 3_645 ?
Cd1 O4 2.46(3) 3_645 ?
Cd1 O2 2.22(2) . ?
Cd1 N2 2.4440(18) . ?
Cd1 N4 2.4086(18) . ?
Cd1 N3 2.4734(18) . ?
Cd1 N5 2.4267(18) . ?
Cd1 C9 2.787(2) 3_645 ?
Cd1 O2A 2.486(17) . ?
Cd1 O1A 2.481(17) . ?
Cd1 O3A 2.43(3) 3_645 ?
Cd1 O4A 2.27(4) 3_645 ?
O3 Cd1 2.512(19) 3_655 ?
O3 C9 1.267(13) . ?
O4 Cd1 2.46(3) 3_655 ?
O4 C9 1.255(15) . ?
O1 C1 1.339(17) . ?
O2 C1 1.13(2) . ?
N2 C12 1.361(3) . ?
N2 C23 1.324(3) . ?
N4 C24 1.355(3) . ?
N4 C35 1.327(3) . ?
N3 C13 1.350(3) . ?
N3 C14 1.331(3) . ?
N5 C25 1.353(3) . ?
N5 C26 1.327(3) . ?
N1 C3 1.374(3) . ?
N1 C2 1.453(3) . ?
N1 C6 1.382(3) . ?
C12 C20 1.414(3) . ?
C12 C13 1.453(3) . ?
C23 C22 1.398(3) . ?
C9 Cd1 2.787(2) 3_655 ?
C9 C8 1.495(3) . ?
C9 O3A 1.26(3) . ?
C9 O4A 1.27(3) . ?
C20 C21 1.403(3) . ?
C20 C19 1.439(3) . ?
C1 C2 1.527(3) . ?
C1 O2A 1.326(14) . ?
C1 O1A 1.178(11) . ?
C7 C4 1.398(3) . ?
C7 C8 1.389(3) . ?
C24 C25 1.451(3) . ?
C24 C32 1.410(3) . ?
C13 C17 1.409(3) . ?
C16 C17 1.416(3) . ?
C16 C15 1.370(4) . ?
C25 C29 1.410(3) . ?
C17 C18 1.435(3) . ?
C4 C3 1.421(3) . ?
C4 C5 1.434(3) . ?
C35 C34 1.405(3) . ?
C21 C22 1.370(4) . ?
C32 C31 1.431(3) . ?
C32 C33 1.405(4) . ?
C8 C10 1.413(3) . ?
C3 C11 1.395(3) . ?
C14 C15 1.397(3) . ?
C18 C19 1.346(4) . ?
C26 C27 1.395(3) . ?
C11 C10 1.371(3) . ?
C29 C28 1.408(3) . ?
C29 C30 1.436(3) . ?
C31 C30 1.348(4) . ?
C28 C27 1.372(4) . ?
C34 C33 1.368(4) . ?
C5 C6 1.360(3) . ?
O3A Cd1 2.43(3) 3_655 ?
O4A Cd1 2.27(4) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 C9 27.0(3) 3_645 3_645 ?
O4 Cd1 O3 53.8(5) 3_645 3_645 ?
O4 Cd1 N2 88.8(6) 3_645 . ?
O4 Cd1 N3 73.9(4) 3_645 . ?
O4 Cd1 C9 26.8(4) 3_645 3_645 ?
O2 Cd1 O3 107.1(9) . 3_645 ?
O2 Cd1 O4 83.8(8) . 3_645 ?
O2 Cd1 N2 149.4(6) . . ?
O2 Cd1 N4 119.3(6) . . ?
O2 Cd1 N3 82.0(6) . . ?
O2 Cd1 N5 88.5(7) . . ?
O2 Cd1 C9 95.5(7) . 3_645 ?
N2 Cd1 O3 91.9(7) . 3_645 ?
N2 Cd1 N3 67.44(6) . . ?
N2 Cd1 C9 90.83(6) . 3_645 ?
N2 Cd1 O2A 143.8(3) . . ?
N2 Cd1 O1A 163.6(2) . . ?
N4 Cd1 O3 79.3(3) . 3_645 ?
N4 Cd1 O4 132.7(3) . 3_645 ?
N4 Cd1 N2 87.19(6) . . ?
N4 Cd1 N3 144.15(6) . . ?
N4 Cd1 N5 68.79(6) . . ?
N4 Cd1 C9 106.25(6) . 3_645 ?
N4 Cd1 O2A 121.9(3) . . ?
N4 Cd1 O1A 80.3(3) . . ?
N4 Cd1 O3A 79.8(6) . 3_645 ?
N3 Cd1 O3 124.4(4) . 3_645 ?
N3 Cd1 C9 99.30(6) . 3_645 ?
N3 Cd1 O2A 76.7(3) . . ?
N3 Cd1 O1A 128.4(3) . . ?
N5 Cd1 O3 148.1(3) . 3_645 ?
N5 Cd1 O4 157.9(4) . 3_645 ?
N5 Cd1 N2 87.40(6) . . ?
N5 Cd1 N3 84.54(6) . . ?
N5 Cd1 C9 174.80(6) . 3_645 ?
N5 Cd1 O2A 84.6(3) . . ?
N5 Cd1 O1A 97.8(3) . . ?
N5 Cd1 O3A 148.1(6) . 3_645 ?
O2A Cd1 C9 99.6(3) . 3_645 ?
O1A Cd1 C9 82.6(3) . 3_645 ?
O1A Cd1 O2A 52.5(3) . . ?
O3A Cd1 N2 85.4(10) 3_645 . ?
O3A Cd1 N3 120.6(8) 3_645 . ?
O3A Cd1 C9 26.8(6) 3_645 3_645 ?
O3A Cd1 O2A 118.2(9) 3_645 . ?
O3A Cd1 O1A 82.0(10) 3_645 . ?
O4A Cd1 N2 92.6(9) 3_645 . ?
O4A Cd1 N4 132.8(7) 3_645 . ?
O4A Cd1 N3 75.6(8) 3_645 . ?
O4A Cd1 N5 158.4(7) 3_645 . ?
O4A Cd1 C9 26.6(7) 3_645 3_645 ?
O4A Cd1 O2A 82.6(8) 3_645 . ?
O4A Cd1 O1A 88.2(10) 3_645 . ?
O4A Cd1 O3A 53.2(9) 3_645 3_645 ?
C9 O3 Cd1 88.7(9) . 3_655 ?
C9 O4 Cd1 91.2(12) . 3_655 ?
C1 O2 Cd1 110.1(17) . . ?
C12 N2 Cd1 118.37(14) . . ?
C23 N2 Cd1 123.45(15) . . ?
C23 N2 C12 118.12(19) . . ?
C24 N4 Cd1 117.45(14) . . ?
C35 N4 Cd1 123.75(15) . . ?
C35 N4 C24 118.37(19) . . ?
C13 N3 Cd1 117.75(14) . . ?
C14 N3 Cd1 123.47(15) . . ?
C14 N3 C13 118.02(19) . . ?
C25 N5 Cd1 117.11(14) . . ?
C26 N5 Cd1 124.81(15) . . ?
C26 N5 C25 117.89(19) . . ?
C3 N1 C2 125.3(2) . . ?
C3 N1 C6 108.32(19) . . ?
C6 N1 C2 125.7(2) . . ?
N2 C12 C20 122.2(2) . . ?
N2 C12 C13 118.15(19) . . ?
C20 C12 C13 119.60(19) . . ?
N2 C23 C22 123.4(2) . . ?
O3 C9 Cd1 64.3(9) . 3_655 ?
O3 C9 C8 117.5(9) . . ?
O4 C9 Cd1 62.0(12) . 3_655 ?
O4 C9 O3 126.3(17) . . ?
O4 C9 C8 116.1(11) . . ?
C8 C9 Cd1 175.57(16) . 3_655 ?
O3A C9 Cd1 60.5(14) . 3_655 ?
O3A C9 C8 122.3(14) . . ?
O3A C9 O4A 113(2) . . ?
O4A C9 Cd1 53.1(17) . 3_655 ?
O4A C9 C8 124.4(17) . . ?
C12 C20 C19 119.2(2) . . ?
C21 C20 C12 117.6(2) . . ?
C21 C20 C19 123.2(2) . . ?
O1 C1 Cd1 79.1(13) . . ?
O1 C1 C2 109.8(12) . . ?
O2 C1 Cd1 47.7(13) . . ?
O2 C1 O1 124.9(10) . . ?
O2 C1 C2 125.3(12) . . ?
C2 C1 Cd1 165.41(16) . . ?
O2A C1 Cd1 62.0(8) . . ?
O2A C1 C2 112.7(8) . . ?
O1A C1 Cd1 61.5(8) . . ?
O1A C1 C2 124.7(7) . . ?
O1A C1 O2A 122.6(7) . . ?
C8 C7 C4 119.1(2) . . ?
N4 C24 C25 118.40(19) . . ?
N4 C24 C32 122.5(2) . . ?
C32 C24 C25 119.0(2) . . ?
N3 C13 C12 118.02(19) . . ?
N3 C13 C17 123.1(2) . . ?
C17 C13 C12 118.8(2) . . ?
C15 C16 C17 118.9(2) . . ?
N5 C25 C24 118.03(19) . . ?
N5 C25 C29 122.6(2) . . ?
C29 C25 C24 119.3(2) . . ?
C13 C17 C16 117.3(2) . . ?
C13 C17 C18 120.1(2) . . ?
C16 C17 C18 122.6(2) . . ?
C7 C4 C3 118.9(2) . . ?
C7 C4 C5 134.7(2) . . ?
C3 C4 C5 106.42(19) . . ?
N4 C35 C34 123.1(2) . . ?
C22 C21 C20 119.6(2) . . ?
C24 C32 C31 119.8(2) . . ?
C33 C32 C24 117.4(2) . . ?
C33 C32 C31 122.8(2) . . ?
C21 C22 C23 118.9(2) . . ?
C7 C8 C9 120.27(19) . . ?
C7 C8 C10 120.3(2) . . ?
C10 C8 C9 119.4(2) . . ?
N1 C3 C4 107.92(19) . . ?
N1 C3 C11 129.7(2) . . ?
C11 C3 C4 122.4(2) . . ?
N3 C14 C15 123.0(2) . . ?
N1 C2 C1 110.65(19) . . ?
C19 C18 C17 120.9(2) . . ?
N5 C26 C27 123.8(2) . . ?
C18 C19 C20 121.3(2) . . ?
C10 C11 C3 117.2(2) . . ?
C25 C29 C30 119.8(2) . . ?
C28 C29 C25 117.5(2) . . ?
C28 C29 C30 122.6(2) . . ?
C30 C31 C32 121.4(2) . . ?
C16 C15 C14 119.7(2) . . ?
C27 C28 C29 119.5(2) . . ?
C31 C30 C29 120.6(2) . . ?
C28 C27 C26 118.7(2) . . ?
C33 C34 C35 118.6(2) . . ?
C11 C10 C8 122.1(2) . . ?
C34 C33 C32 120.0(2) . . ?
C6 C5 C4 106.9(2) . . ?
C5 C6 N1 110.4(2) . . ?
C1 O2A Cd1 89.9(9) . . ?
C1 O1A Cd1 93.8(10) . . ?
C9 O3A Cd1 92.7(14) . 3_655 ?
C9 O4A Cd1 100.3(18) . 3_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C9 O4 -2.1(15) 3_655 . . . ?
Cd1 O3 C9 C8 175.50(18) 3_655 . . . ?
Cd1 O4 C9 O3 2.1(15) 3_655 . . . ?
Cd1 O4 C9 C8 -175.49(18) 3_655 . . . ?
Cd1 O2 C1 O1 -19(2) . . . . ?
Cd1 O2 C1 C2 163.5(4) . . . . ?
Cd1 N2 C12 C20 177.05(15) . . . . ?
Cd1 N2 C12 C13 -1.6(2) . . . . ?
Cd1 N2 C23 C22 -178.05(17) . . . . ?
Cd1 N4 C24 C25 4.5(2) . . . . ?
Cd1 N4 C24 C32 -172.96(16) . . . . ?
Cd1 N4 C35 C34 171.91(17) . . . . ?
Cd1 N3 C13 C12 5.6(2) . . . . ?
Cd1 N3 C13 C17 -171.80(16) . . . . ?
Cd1 N3 C14 C15 169.92(17) . . . . ?
Cd1 N5 C25 C24 -2.6(2) . . . . ?
Cd1 N5 C25 C29 175.42(16) . . . . ?
Cd1 N5 C26 C27 -176.19(18) . . . . ?
Cd1 C1 C2 N1 7.1(9) . . . . ?
O3 C9 C8 C7 11.4(15) . . . . ?
O3 C9 C8 C10 -170.2(15) . . . . ?
O4 C9 C8 C7 -170.8(14) . . . . ?
O4 C9 C8 C10 7.6(14) . . . . ?
O1 C1 C2 N1 132.9(10) . . . . ?
O2 C1 C2 N1 -49.5(17) . . . . ?
N2 C12 C20 C21 1.3(3) . . . . ?
N2 C12 C20 C19 -177.0(2) . . . . ?
N2 C12 C13 N3 -2.7(3) . . . . ?
N2 C12 C13 C17 174.80(19) . . . . ?
N2 C23 C22 C21 1.0(4) . . . . ?
N4 C24 C25 N5 -1.2(3) . . . . ?
N4 C24 C25 C29 -179.37(19) . . . . ?
N4 C24 C32 C31 179.3(2) . . . . ?
N4 C24 C32 C33 1.2(3) . . . . ?
N4 C35 C34 C33 -0.1(4) . . . . ?
N3 C13 C17 C16 1.8(3) . . . . ?
N3 C13 C17 C18 -179.6(2) . . . . ?
N3 C14 C15 C16 0.7(4) . . . . ?
N5 C25 C29 C28 0.9(3) . . . . ?
N5 C25 C29 C30 -177.5(2) . . . . ?
N5 C26 C27 C28 1.4(4) . . . . ?
N1 C3 C11 C10 -179.4(2) . . . . ?
C12 N2 C23 C22 -0.8(3) . . . . ?
C12 C20 C21 C22 -1.1(3) . . . . ?
C12 C20 C19 C18 1.5(3) . . . . ?
C12 C13 C17 C16 -175.51(19) . . . . ?
C12 C13 C17 C18 3.1(3) . . . . ?
C23 N2 C12 C20 -0.3(3) . . . . ?
C23 N2 C12 C13 -178.99(19) . . . . ?
C9 C8 C10 C11 -176.4(2) . . . . ?
C20 C12 C13 N3 178.62(19) . . . . ?
C20 C12 C13 C17 -3.9(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C7 C4 C3 N1 -179.36(19) . . . . ?
C7 C4 C3 C11 2.6(3) . . . . ?
C7 C4 C5 C6 178.8(2) . . . . ?
C7 C8 C10 C11 2.0(4) . . . . ?
C24 N4 C35 C34 -0.3(3) . . . . ?
C24 C25 C29 C28 179.0(2) . . . . ?
C24 C25 C29 C30 0.5(3) . . . . ?
C24 C32 C31 C30 -0.5(4) . . . . ?
C24 C32 C33 C34 -1.6(4) . . . . ?
C13 N3 C14 C15 0.1(3) . . . . ?
C13 C12 C20 C21 179.9(2) . . . . ?
C13 C12 C20 C19 1.7(3) . . . . ?
C13 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C18 C19 178.6(2) . . . . ?
C25 N5 C26 C27 -1.4(3) . . . . ?
C25 C24 C32 C31 1.8(3) . . . . ?
C25 C24 C32 C33 -176.3(2) . . . . ?
C25 C29 C28 C27 -0.9(3) . . . . ?
C25 C29 C30 C31 0.8(4) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C4 C7 C8 C9 177.2(2) . . . . ?
C4 C7 C8 C10 -1.2(3) . . . . ?
C4 C3 C11 C10 -1.8(3) . . . . ?
C4 C5 C6 N1 0.3(3) . . . . ?
C35 N4 C24 C25 177.26(19) . . . . ?
C35 N4 C24 C32 -0.2(3) . . . . ?
C35 C34 C33 C32 1.1(4) . . . . ?
C21 C20 C19 C18 -176.7(2) . . . . ?
C32 C24 C25 N5 176.3(2) . . . . ?
C32 C24 C25 C29 -1.8(3) . . . . ?
C32 C31 C30 C29 -0.8(4) . . . . ?
C8 C9 O3A Cd1 176.0(2) . . . 3_655 ?
C8 C9 O4A Cd1 -175.5(2) . . . 3_655 ?
C8 C7 C4 C3 -1.0(3) . . . . ?
C8 C7 C4 C5 -179.7(2) . . . . ?
C3 N1 C2 C1 144.1(2) . . . . ?
C3 N1 C6 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C11 C10 C8 -0.5(3) . . . . ?
C14 N3 C13 C12 175.96(19) . . . . ?
C14 N3 C13 C17 -1.4(3) . . . . ?
C2 N1 C3 C4 171.5(2) . . . . ?
C2 N1 C3 C11 -10.6(4) . . . . ?
C2 N1 C6 C5 -171.5(2) . . . . ?
C2 C1 O2A Cd1 165.0(2) . . . . ?
C2 C1 O1A Cd1 -164.5(3) . . . . ?
C26 N5 C25 C24 -177.9(2) . . . . ?
C26 N5 C25 C29 0.2(3) . . . . ?
C19 C20 C21 C22 177.1(2) . . . . ?
C29 C28 C27 C26 -0.1(4) . . . . ?
C31 C32 C33 C34 -179.7(2) . . . . ?
C15 C16 C17 C13 -1.0(3) . . . . ?
C15 C16 C17 C18 -179.5(2) . . . . ?
C28 C29 C30 C31 -177.6(2) . . . . ?
C30 C29 C28 C27 177.5(2) . . . . ?
C33 C32 C31 C30 177.5(2) . . . . ?
C5 C4 C3 N1 -0.3(2) . . . . ?
C5 C4 C3 C11 -178.4(2) . . . . ?
C6 N1 C3 C4 0.5(3) . . . . ?
C6 N1 C3 C11 178.4(2) . . . . ?
C6 N1 C2 C1 -46.4(3) . . . . ?
O2A C1 C2 N1 -58.4(7) . . . . ?
O2A C1 O1A Cd1 11.6(11) . . . . ?
O1A C1 C2 N1 118.0(10) . . . . ?
O1A C1 O2A Cd1 -11.6(11) . . . . ?
O3A C9 C8 C7 -3(2) . . . . ?
O3A C9 C8 C10 175(2) . . . . ?
O3A C9 O4A Cd1 7(2) . . . 3_655 ?
O4A C9 C8 C7 -180(2) . . . . ?
O4A C9 C8 C10 -2(2) . . . . ?
O4A C9 O3A Cd1 -7(2) . . . 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
